PC-Compounds ::= { { id { id cid 54678825 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 42, 12, 20, 7, 10, 12, 20, 22, 43, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 16, 15, 17, 14, 18, 33, 34, 15, 20, 19, 35, 21, 36, 37, 38, 39, 21, 40, 41, 23, 24, 25, 44, 26, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -12594, 10, -4 }, { 4041, 10, -4 }, { -18855, 10, -4 }, { 1843, 10, -3 }, { -28176, 10, -4 }, { -68989, 10, -4 }, { 29491, 10, -4 }, { 39617, 10, -4 }, { 51196, 10, -4 }, { 20533, 10, -4 }, { 9968, 10, -4 }, { 617, 10, -3 }, { 61543, 10, -4 }, { -5001, 10, -4 }, { -3083, 10, -4 }, { 32944, 10, -4 }, { 12072, 10, -4 }, { 72908, 10, -4 }, { 34859, 10, -4 }, { -18102, 10, -4 }, { 24421, 10, -4 }, { -419, 10, -2 }, { -4653, 10, -3 }, { -50799, 10, -4 }, { -60042, 10, -4 }, { -64121, 10, -4 }, { 34073, 10, -4 }, { 25548, 10, -4 }, { 34593, 10, -4 }, { 43605, 10, -4 }, { 56014, 10, -4 }, { 47328, 10, -4 }, { 65638, 10, -4 }, { 56761, 10, -4 }, { 4145, 10, -3 }, { 4188, 10, -4 }, { 78106, 10, -4 }, { 6918, 10, -3 }, { 80194, 10, -4 }, { 44491, 10, -4 }, { 25843, 10, -4 }, { -8615, 10, -4 }, { -25683, 10, -4 }, { -40403, 10, -4 }, { -47538, 10, -4 }, { -64165, 10, -4 }, { -71464, 10, -4 } }, y { { -22528, 10, -4 }, { 19942, 10, -4 }, { 14709, 10, -4 }, { 1775, 10, -4 }, { -3, 10, -3 }, { 10366, 10, -4 }, { 988, 10, -3 }, { 13017, 10, -4 }, { 21428, 10, -4 }, { -12186, 10, -4 }, { -20024, 10, -4 }, { 7929, 10, -4 }, { 24251, 10, -4 }, { -636, 10, -4 }, { -13782, 10, -4 }, { -18294, 10, -4 }, { -33782, 10, -4 }, { 32895, 10, -4 }, { -31936, 10, -4 }, { 5637, 10, -4 }, { -39686, 10, -4 }, { 3465, 10, -4 }, { 13626, 10, -4 }, { -3248, 10, -4 }, { 16666, 10, -4 }, { 548, 10, -4 }, { 492, 10, -3 }, { 19334, 10, -4 }, { 18514, 10, -4 }, { 3932, 10, -4 }, { 16159, 10, -4 }, { 30895, 10, -4 }, { 14814, 10, -4 }, { 29338, 10, -4 }, { -12834, 10, -4 }, { -40338, 10, -4 }, { 27961, 10, -4 }, { 42555, 10, -4 }, { 3478, 10, -3 }, { -36482, 10, -4 }, { -5032, 10, -3 }, { -27719, 10, -4 }, { -7521, 10, -4 }, { 19384, 10, -4 }, { -11223, 10, -4 }, { 24508, 10, -4 }, { -4376, 10, -4 } }, z { { 975, 10, -3 }, { -4236, 10, -4 }, { 13648, 10, -4 }, { -4972, 10, -4 }, { -2179, 10, -4 }, { -2253, 10, -4 }, { -10044, 10, -4 }, { 906, 10, -4 }, { -4468, 10, -4 }, { -2777, 10, -4 }, { 2116, 10, -4 }, { -2437, 10, -4 }, { 6423, 10, -4 }, { 2764, 10, -4 }, { 491, 10, -3 }, { -5394, 10, -4 }, { 4276, 10, -4 }, { 1203, 10, -4 }, { -3199, 10, -4 }, { 5446, 10, -4 }, { 1639, 10, -4 }, { -2205, 10, -4 }, { 6082, 10, -4 }, { -10517, 10, -4 }, { 5687, 10, -4 }, { -10169, 10, -4 }, { -18678, 10, -4 }, { -13965, 10, -4 }, { 8973, 10, -4 }, { 5523, 10, -4 }, { -12795, 10, -4 }, { -8431, 10, -4 }, { 1021, 10, -3 }, { 14874, 10, -4 }, { -9341, 10, -4 }, { 7881, 10, -4 }, { -7072, 10, -4 }, { -235, 10, -3 }, { 9149, 10, -4 }, { -532, 10, -3 }, { 332, 10, -3 }, { 16939, 10, -4 }, { -8607, 10, -4 }, { 12853, 10, -4 }, { -17109, 10, -4 }, { 11953, 10, -4 }, { -16459, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342552900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 77178, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45696, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17760649170809289490", "10595046 47 18343018874861923061", "10906281 52 18261402190766522236", "11059845 2 12686186537748797103", "11135609 187 18411417332224757281", "11297750 10 17606672523378609486", "12107183 9 17621606012850049609", "12236239 1 18129380406931027307", "12293681 160 17988930010868675392", "12597179 24 18187648041517543314", "12788726 201 17346324752489165793", "13073987 5 18411989027506728329", "13140716 1 18335147479545559946", "13150687 139 18060147565649582252", "13533116 47 18270963448980522424", "13540713 4 18263666076724180330", "13631057 29 18127124398097352287", "13726171 33 17560531672284292657", "14117953 113 18334298699814164836", "15081414 286 18187652375319198397", "15927050 60 18340486772461170150", "17980427 23 17314793112577881326", "20511986 3 18130213896505548573", "20554085 129 18130774712282087520", "20567600 254 18341613771921338160", "20612939 158 18336547110713256943", "20642791 105 18047474718749591002", "21033648 144 18334008385620198279", "21033648 29 17095802119296267607", "21049683 118 18124852794252503128", "21403212 168 18409157828194063928", "22149856 69 18117586014735901921", "22182313 1 18191896563227413218", "22224240 67 18340482370071991348", "23522609 53 17703244918790060577", "23559900 14 18041859328267555718", "23569917 315 18337396032385490270", "25147074 1 17986965050598892521", "3004659 81 18200029517715275639", "335352 9 18409454666253169718", "3411729 13 18333728018607587850", "34934 24 18343300392007468151", "4073 2 18408045130637043459", "4149490 64 18261396629110993635", "42630746 31 18410572851549383222", "4340502 62 18335423482110871375", "5104073 3 18260556606321646275", "5385378 56 18408605846969983440", "543368 44 18342739629089608301", "5758199 1 18341051899324466433", "59755656 215 18335989688272021572", "6327066 14 18265332988202316804", "6669772 16 17822004307060148379", "67856867 119 18340767027012326347", "9981440 41 18264212572630965186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50252, 10, -2 }, { 1581, 10, -2 }, { 415, 10, -2 }, { 94, 10, -2 }, { 925, 10, -2 }, { 318, 10, -2 }, { 0, 10, 0 }, { -1641, 10, -2 }, { -155, 10, -2 }, { -827, 10, -2 }, { 56, 10, -2 }, { 46, 10, -2 }, { -8, 10, -2 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1076549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 28, 3, 27, 20, 10, 32, 25, 30, 4, 12, 34, 31, 17, 21, 7, 26, 13, 29, 15, 24, 9, 6, 23, 33, 5, 19, 18, 11, 8, 22, 2, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.53", "10 0.12", "11 0.03", "12 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "3 -0.57", "35 0.15", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.45", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 -0.62", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 10 11 16 17 19 21 rings", "6 4 10 11 12 14 15 rings", "6 6 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }